N-cyclohexyl-N-(pyridin-2-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 817536
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c2ncc(C(=O)N(Cc3ncccc3)C3CCCCC3)cc2)cnnc1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C20H22N6O/c27-20(16-9-10-19(22-12-16)25-14-23-24-15-25)26(18-7-2-1-3-8-18)13-17-6-4-5-11-21-17/h4-6,9-12,14-15,18H,1-3,7-8,13H2
• InChIKey: NDKZLUUAUAJJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(pyridin-2-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(pyridin-2-ylmethyl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-cyclohexyl-N-(pyridin-2-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8202115
• LogD (pH = 7.4): 1.8380469
• Log P: 1.8382792
• 摩尔折射率: 114.1987 cm^3
• 极化性: 38.661278 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.16
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5